5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde

C21H28F2N2O5S2 — CID 88999603

IUPAC5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(F)(F)C[C@H]2C(SCC)SCC)cc1C=O
InChIInChI=1S/C21H28F2N2O5S2/c1-4-7-8-30-18-10-16(25(28)29)15(9-14(18)12-26)19(27)24-13-21(22,23)11-17(24)20(31-5-2)32-6-3/h9-10,12,17,20H,4-8,11,13H2,1-3H3/t17-/m0/s1
InChIKeyQUMHOKRXZBSCCL-KRWDZBQOSA-N
MW490.59 g/mol
LogP5.27
Rot. Bonds12

About 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde

5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde (PubChem CID 88999603) has the molecular formula C21H28F2N2O5S2 and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde
PubChem CID88999603
Molecular FormulaC21H28F2N2O5S2
Molecular Weight490.59 g/mol
Exact Mass490.14
IUPAC Name5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde
SMILESCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(F)(F)C[C@H]2C(SCC)SCC)cc1C=O
InChIInChI=1S/C21H28F2N2O5S2/c1-4-7-8-30-18-10-16(25(28)29)15(9-14(18)12-26)19(27)24-13-21(22,23)11-17(24)20(31-5-2)32-6-3/h9-10,12,17,20H,4-8,11,13H2,1-3H3/t17-/m0/s1
InChIKeyQUMHOKRXZBSCCL-KRWDZBQOSA-N
XLogP5.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
[(6aS,8R)-3-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butoxy]-2-methoxy-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] acetate
CID 18714162
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde?
The IUPAC name of 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde (CID 88999603) is 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde.
What is the SMILES notation for 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde?
The canonical SMILES for 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC(F)(F)C[C@H]2C(SCC)SCC)cc1C=O.
What is the InChIKey of 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde?
The InChIKey is QUMHOKRXZBSCCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F2N2O5S2/c1-4-7-8-30-18-10-16(25(28)29)15(9-14(18)12-26)19(27)24-13-21(22,23)11-17(24)20(31-5-2)32-6-3/h9-10,12,17,20H,4-8,11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde?
5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde has a molecular weight of 490.59 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde is sourced from PubChem (CID 88999603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).